Zobrazeno 1 - 10
of 181
pro vyhledávání: '"J. A. Aramburu"'
Publikováno v:
Techniques in Coloproctology. 27:379-388
Autor:
J. A. Aramburu, Miguel Moreno
Publikováno v:
The Journal of Physical Chemistry A. 125:2284-2293
Using first-principles calculations, we show that the origin of the intrinsic a1g(∼3z2 - r2)-b1g(∼x2 - y2) splitting, Δint, in tetragonal transition-metal complexes and the variations of the cubic field splitting, 10Dq, with the metal-ligand dis
Publikováno v:
Techniques in coloproctology.
Abdominoperineal resection (APR) is today the standard treatment for improving survival in case of mesorectal failure without anal canal recurrence after chemoradiotherapy (CRT) for squamous cell carcinoma of the anus (SCC). The aim of this study was
Publikováno v:
Physical chemistry chemical physics : PCCP. 22(15)
This work attempts to unveil the similarities and differences between Jahn-Teller (JT) and non-JT systems involving CuF64- units. For achieving this goal, we firstly explore Na2CuF4 and NaF:Cu2+ systems through first principles calculations and pay p
Publikováno v:
Aramburu, J A, Garcia-Fernandez, P, García Lastra, J M & Moreno, M 2017, ' Jahn-Teller and Non-Jahn-Teller Systems Involving CuF 6 4-Units: Role of the Internal Electric Field in Ba 2 ZnF 6 :Cu 2+ and Other Insulating Systems ', Journal of Physical Chemistry C, vol. 121, no. 9, pp. 5215-5224 . https://doi.org/10.1021/acs.jpcc.6b11999
The applicability of the Jahn-Teller (JT) framework to 6-fold coordinated d9 ions whose local symmetry is not strictly octahedral is explored by means of first principle calculations. Our results contradict much of the existing literature where these
Autor:
J A, Aramburu, M, Moreno
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(22)
The properties of MF2 (M = Cr, Cu) model compounds are usually interpreted assuming a Jahn-Teller effect leading to elongated MF64- units. By means of the analysis of experimental data and first-principles calculations on both the monoclinic P21/c st
Autor:
Pablo García-Fernández, Juan María García-Lastra, J. A. Aramburu, Miguel Moreno, Simon Loftager
Publikováno v:
Loftager, S, Garcia-Fernandez, P, Aramburu, J A, Moreno, M & García Lastra, J M 2016, ' Stability and Polaronic Motion of Self-Trapped Holes in Silver Halides : Insight through DFT plus U Calculations ', Journal of Physical Chemistry C, vol. 120, no. 16, pp. 8509-8524 . https://doi.org/10.1021/acs.jpcc.6b01710
Polarons and their associated transport properties are a field of great current interest both in chemistry and physics. To further our understanding of these quasi-particles, we have carried out first-principles calculations of self-trapped holes (ST
Autor:
Arghya Bhowmik, Juan María García-Lastra, Pablo García-Fernández, Miguel Moreno, J. A. Aramburu
Publikováno v:
Aramburu, J A, Bhowmik, A, García-Lastra, J M, García-Fernández, P & Moreno, M 2019, ' Insight into Compounds with Cu(H 2 O) 6 2+ Units: New Ideas for Understanding Cu 2+ in Tutton Salts ', Journal of Physical Chemistry C, vol. 123, no. 5, pp. 3088-3101 . https://doi.org/10.1021/acs.jpcc.8b10441
In the last 65 years the properties of Tutton salts containing Cu2+ cations have been interpreted on the basis of elongated complexes induced by a static Jahn–Teller effect (JTE). Through the analysis of experimental data and the results of first-p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56c1910f4159f53a8041d6395c18ec35
https://orbit.dtu.dk/en/publications/3b1f8727-8527-4257-8f12-4c16f718ad7f
https://orbit.dtu.dk/en/publications/3b1f8727-8527-4257-8f12-4c16f718ad7f
Publikováno v:
Chemical Physics. 460:83-89
The existence of an off-centre distortion for impurities in cubic oxides is explored by Density Functional Theory calculations. We find that models based on ionic radii are inadequate to explain the off-centre instability. By contrast, increase of th
Autor:
Nicolai Rask Mathiesen, Juan María García-Lastra, Miguel Moreno, Pablo García-Fernández, J. A. Aramburu
Publikováno v:
Aramburu, J A, García-Fernández, P, Mathiesen, N R, García-Lastra, J M & Moreno, M 2018, ' Changing the Usual Interpretation of the Structure and Ground State of Cu 2+-Layered Perovskites ', Journal of Physical Chemistry C, vol. 122, no. 9, pp. 5071-5082 . https://doi.org/10.1021/acs.jpcc.8b00608
Intense research on hybrid organic-inorganic layered copper perovskites are currently being carried out. Many interesting properties of these materials rest on the strong correlation between electronic structure and local geometry. As up to now no re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ad927471cb7c2b457481931936c4b9d0
https://orbit.dtu.dk/en/publications/7f111d28-6b36-4f5e-a61d-ebcafde611cf
https://orbit.dtu.dk/en/publications/7f111d28-6b36-4f5e-a61d-ebcafde611cf